1-buta-1,3-dien-2-ylindazole

C11H10N2 — CID 174783141

IUPAC1-buta-1,3-dien-2-ylindazole
SMILESC=CC(=C)n1ncc2ccccc21
InChIInChI=1S/C11H10N2/c1-3-9(2)13-11-7-5-4-6-10(11)8-12-13/h3-8H,1-2H2
InChIKeyURFHAMYDORJEKY-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.69
Rot. Bonds2

About 1-buta-1,3-dien-2-ylindazole

1-buta-1,3-dien-2-ylindazole (PubChem CID 174783141) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-ylindazole.

Molecular Properties

Compound Name1-buta-1,3-dien-2-ylindazole
PubChem CID174783141
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name1-buta-1,3-dien-2-ylindazole
SMILESC=CC(=C)n1ncc2ccccc21
InChIInChI=1S/C11H10N2/c1-3-9(2)13-11-7-5-4-6-10(11)8-12-13/h3-8H,1-2H2
InChIKeyURFHAMYDORJEKY-UHFFFAOYSA-N
XLogP2.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-ylindazole?
The IUPAC name of 1-buta-1,3-dien-2-ylindazole (CID 174783141) is 1-buta-1,3-dien-2-ylindazole.
What is the SMILES notation for 1-buta-1,3-dien-2-ylindazole?
The canonical SMILES for 1-buta-1,3-dien-2-ylindazole is C=CC(=C)n1ncc2ccccc21.
What is the InChIKey of 1-buta-1,3-dien-2-ylindazole?
The InChIKey is URFHAMYDORJEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c1-3-9(2)13-11-7-5-4-6-10(11)8-12-13/h3-8H,1-2H2.
What are the key properties of 1-buta-1,3-dien-2-ylindazole?
1-buta-1,3-dien-2-ylindazole has a molecular weight of 170.21 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-ylindazole is sourced from PubChem (CID 174783141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).